Electronic structure and magnetism of Mn-doped GaSb for spintronic applications: A DFT study
We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x¼0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method wa...
| Autores Principales: | , , , , |
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| Otros Autores: | |
| Formato: | Documento de trabajo (Working Paper) |
| Lenguaje: | Inglés (English) |
| Publicado: |
2016
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| Materias: | |
| Acceso en línea: | http://repository.urosario.edu.co/handle/10336/12563 |
| Sumario: | We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x¼0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method was used in order to calculate total energies and electronic structures. It was found that the MnGa substitution is the most stable configuration with a formation energy of 1.60 eV/Mn-atom. The calculated density of states shows that the half-metallic ferromagnetism is energetically stable for all dopant concentrations with a total magnetization of about 4.0 lB/Mn-atom. The results indicate that the magnetic ground state originates from the strong hybridization between Mn-d and Sb-p states, which agree with previous studies on Mn-doped wide gap semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors |
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